2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone

C22H31N5O2 — CID 42830342

IUPAC2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCCCCNCC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1
InChIInChI=1S/C22H31N5O2/c1-3-4-11-23-17-22(28)27-13-6-12-26(14-15-27)21-10-9-20(24-25-21)18-7-5-8-19(16-18)29-2/h5,7-10,16,23H,3-4,6,11-15,17H2,1-2H3
InChIKeyJCNAXCDIJGXZQB-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.58
Rot. Bonds8

About 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone

2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 42830342) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID42830342
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCCCCNCC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1
InChIInChI=1S/C22H31N5O2/c1-3-4-11-23-17-22(28)27-13-6-12-26(14-15-27)21-10-9-20(24-25-21)18-7-5-8-19(16-18)29-2/h5,7-10,16,23H,3-4,6,11-15,17H2,1-2H3
InChIKeyJCNAXCDIJGXZQB-UHFFFAOYSA-N
XLogP2.58
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylbutylamino)ethanone
CID 42830327
N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 42832812
3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-propylthiourea
CID 42832842
N-butyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 46001650
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 42832805
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 46001563
N-ethyl-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 46001516
1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
CID 93157333
3-methoxy-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylbenzamide
CID 83281755
N-[(2R)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156658
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-prop-2-enylcyclobutanecarboxamide
CID 42832818
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
CID 93157332

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 42830342) is 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone is CCCCNCC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1.
What is the InChIKey of 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is JCNAXCDIJGXZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-4-11-23-17-22(28)27-13-6-12-26(14-15-27)21-10-9-20(24-25-21)18-7-5-8-19(16-18)29-2/h5,7-10,16,23H,3-4,6,11-15,17H2,1-2H3.
What are the key properties of 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone?
2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 42830342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).